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Welcome to Theoretical Chemistry

We are interested in the ab initio modeling of chemical processes in electronic ground and excited states.

Current projects include:

  • Photochemistry of vitamin D derivatives
  • Ab initio modeling of time-resolved pump-probe experiments
  • Vibronic effects in radiationless decay, absorption and emission spectra
  • Development of non-adiabatic molecular dynamics methods
  • Machine learning methods for the prediction of excited state process
  • Photochemical switches and light-driven molecular machines



Chair of
Theoretical Chemistry

Prof. Dr. Enrico Tapavicza

Theoretical Chemistry

Secretariat: room CH 22.2.84

Phone:        0941 943 4464

Fax:            0941 943 4488